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@charnley
charnley
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Jimmy C. Kromann charnley

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Quantum chemistry, cheminformatics and machine learning. Working as a data scientist in the pharmaceutical industry.

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@jensengroup@Novartis@ppqm@steinmanngroup@gms-bbg@qmlcode

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  1. rmsdrmsdPublic

    Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

    Python 522 119

  2. qmlcode/qmllibqmlcode/qmllibPublic

    Quantum machine learning (QML) molecular representations and core functions

    Fortran 13 2

  3. jensengroup/molcalcjensengroup/molcalcPublic

    MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    HTML 86 20

  4. jensengroup/RegioSQMjensengroup/RegioSQMPublic

    See http://dx.doi.org/10.1039/C7SC04156J for more details

    Python 11 6

  5. ppqm/ppqmppqm/ppqmPublic

    Enable cheminformatics and quantum chemistry

    Python 72 18

  6. dotfilesdotfilesPublic

    My enviromental dotfiles

    Shell 5 3


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